5,7-Dimethoxycoumarin
PubChem CID: 2775
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| Compound Synonyms | citropten, 5,7-Dimethoxycoumarin, 487-06-9, Limettin, 5,7-Dimethoxy-2H-chromen-2-one, Citroptene, 2H-1-Benzopyran-2-one, 5,7-dimethoxy-, 5,7-dimethoxychromen-2-one, Citraptene, Limetin, 5,7-Dimethoxy-2-benzopyrone, COUMARIN, 5,7-DIMETHOXY-, 5,7-Dimethoxy-chromen-2-one, CCRIS 3595, NSC 102793, EINECS 207-646-4, JWE1QQ247N, 5,7-Dimethoxy-2H-1-benzopyran-2-one, BRN 0187066, AI3-36094, 5,7-dimethoxy-coumarin, LIMETTIN [MI], NSC-102793, MLS002703744, 5,7-Dimethoxycoumarin, Limettin, DTXSID1041421, DIMETHOXYCOUMARIN, 5,7-, 5-18-03-00199 (Beilstein Handbook Reference), NSC102793, Coumarin,7-dimethoxy-, 5,7-Dimethoxy-2H-1-benzo-pyran-2-one, 5,7-Dimethyloxy-2H-1-benzopyran-2-one, 2H-1-Benzopyran-2-one,7-dimethoxy-, SMR000112321, UNII-JWE1QQ247N, MFCD00006870, Citropten (Standard), Spectrum_000243, 5, 7-Dimethoxycoumarin, Coumarin derivative, 2a, Spectrum2_000814, Spectrum3_001398, Spectrum4_000781, Spectrum5_001348, BSPBio_003016, KBioGR_001222, KBioSS_000723, MLS002207304, MLS002472928, Citropten, analytical standard, DivK1c_000391, SCHEMBL516577, SPECTRUM1500707, SPBio_000707, 5,7-Dimethoxycoumarin, 98%, CHEMBL481049, DTXCID9021421, BDBM93217, HMS501D13, HY-N7085R, KBio1_000391, KBio2_000723, KBio2_003291, KBio2_005859, KBio3_002236, NXJCRELRQHZBQA-UHFFFAOYSA-, CHEBI:113528, NINDS_000391, HMS1921E18, HMS2268I06, HY-N7085, Tox21_300942, CCG-40277, NSC217987, s5143, STL193281, AKOS015915990, CS-W015331, FD66962, NSC-217987, SDCCGMLS-0066597.P001, IDI1_000391, s11976, NCGC00094841-01, NCGC00094841-02, NCGC00094841-03, NCGC00094841-04, NCGC00178344-01, NCGC00254844-01, AC-20780, AC-34193, AS-63137, CAS-487-06-9, 1ST164126, DB-051575, NS00031817, EN300-9540141, 10.14272/NXJCRELRQHZBQA-UHFFFAOYSA-N.1, AQ-358/43417403, SR-05000002446, doi:10.14272/NXJCRELRQHZBQA-UHFFFAOYSA-N.1, Q3599218, SR-05000002446-1, BRD-K78612426-001-02-6, BRD-K78612426-001-05-9, InChI=1/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccOC))ccc6)oc=O)cc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Found in lime and bergamot oils |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 274.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q99714, B2RXH2, P25779, P00352, P02791, Q9Y468, P15428, P06280, P08684, P04062, Q92830, Q96QE3, O89049, P17405, Q9Y6L6, Q9NPD5, P0DTD1, n.a., P10275, Q03181 |
| Iupac Name | 5,7-dimethoxychromen-2-one |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT149, NPT48, NPT94, NPT864, NPT151, NPT501, NPT109 |
| Xlogp | 1.9 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H10O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NXJCRELRQHZBQA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1818181818181818 |
| Logs | -2.514 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 1.987 |
| Synonyms | 5, 7-Dimethoxycoumarin, 5,7-Dimethoxy-2-benzopyrone, 5,7-Dimethoxy-2H-1-benzo-pyran-2-one, 5,7-Dimethoxy-2H-1-benzopyran-2-one, 5,7-Dimethoxy-2H-chromen-2-one, 5,7-Dimethoxy-coumarin, 5,7-Dimethoxycoumarin, 5,7-Dimethyloxy-2H-1-benzopyran-2-one, Citraptene, Citropten, Citroptene, Limetin, Limettin, 57-Dimethoxycoumarin, Omphamurrayin, 5,7-dimethoxy-2h-1-benzopyran-2-one, 5,7-dimethoxycoumarin, citropten, citropten (5,7-dimethoxy coumrin), limettin |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | 5,7-Dimethoxycoumarin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 206.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 206.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.5805547333333334 |
| Inchi | InChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3 |
| Smiles | COC1=CC2=C(C=CC(=O)O2)C(=C1)OC |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Coumarins and derivatives |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Adenia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Caucasica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aster Ptarmicoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Bidens Andicola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Boenninghausenia Albiflora (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145 - 6. Outgoing r'ship
FOUND_INto/from Bunium Paucifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Bupleurum Salicifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Centrosema Haitense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:fooddb_chem_all - 10. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 11. Outgoing r'ship
FOUND_INto/from Citrus Japonica (Plant) Rel Props:Reference:ISBN:9770972795006 - 12. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Reference:ISBN:9770972795006 - 14. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Citrus Paradisi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 16. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:ISBN:9788185042053 - 17. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 18. Outgoing r'ship
FOUND_INto/from Citrus Wilsonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Corydalis Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Dysosma Delavayi (Plant) Rel Props:Source_db:npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Echinochloa Esculenta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Echinopepon Bigelovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Edgeworthia Tomentosa (Plant) Rel Props:Reference:ISBN:9788172362300 - 24. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Galium Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Gomphostemma Crinitum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Hopea Brevipetiolaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Ligularia Hodgsonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Lobelia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Lophozia Floerkei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Maharanga Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Micromelum Pubescens (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375; ISBN:9788172362461 - 33. Outgoing r'ship
FOUND_INto/from Millettia Rubiginosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Mosla Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Osteospermum Hyoseroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Pinus Massoniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Plagiomnium Undulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Rubus Phoenicolasius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Saussurea Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Sedum Cepaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Toddalia Asiatica (Plant) Rel Props:Reference:ISBN:9788185042114 - 44. Outgoing r'ship
FOUND_INto/from Torricellia Tiliifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Urbanodendron Verrucosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Zanthoxylum Belizense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all